Pyriproxyfen_CONF198_octanol

Title:	Pyriproxyfen_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349204
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF198_octanol
O	1.556264	0.921006	-0.535545
O	4.551259	-0.906466	0.315659
O	-3.599344	2.103020	0.977986
N	3.453243	-2.804448	-0.379872
C	3.693834	-0.095384	-0.492310
C	2.398539	0.129238	0.278524
C	4.450024	1.185300	-0.773377
C	0.299285	1.171801	-0.113255
C	-0.501299	1.929936	-0.969742
C	-0.225967	0.729506	1.095764
C	-2.329255	1.774448	0.575391
C	4.411460	-2.239113	0.320571
C	-1.804187	2.235463	-0.627534
C	-1.543532	1.024413	1.428813
C	-4.666278	1.817069	0.178228
C	5.326784	-2.960741	1.095208
C	-5.810053	2.581256	0.382465
C	-4.661376	0.799339	-0.769159
C	5.206811	-4.332678	1.115209
C	3.351982	-4.133428	-0.351070
C	4.195715	-4.945540	0.376559
C	-6.949228	2.325279	-0.364186
C	-5.808409	0.561894	-1.515315
C	-6.954723	1.318951	-1.321606
H	3.470897	-0.610572	-1.430574
H	1.923006	-0.831250	0.502073
H	2.611795	0.635324	1.228187
H	3.864068	1.843070	-1.413922
H	4.681594	1.726352	0.145917
H	5.384750	0.974061	-1.293932
H	-0.092225	2.285499	-1.907369
H	0.362828	0.148811	1.792578
H	-2.407081	2.833197	-1.300227
H	-1.949813	0.670473	2.368032
H	6.099532	-2.449404	1.653665
H	-5.803629	3.369480	1.125289
H	-3.782295	0.188398	-0.929530
H	5.895917	-4.926206	1.702198
H	2.549132	-4.561271	-0.940685
H	4.070080	-6.019049	0.369345
H	-7.835602	2.924629	-0.199934
H	-5.799902	-0.230171	-2.253376
H	-7.842896	1.126485	-1.908772

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.413871
O1	C8	1.349527
O2	C5	1.430331
O2	C12	1.339969
O3	C11	1.372286
O3	C15	1.363719
N4	C12	1.314688
N4	C20	1.333143
C5	C6	1.523952
C5	H25	1.093370
C5	C7	1.513596
C6	H27	1.097024
C6	H26	1.094826
C7	H28	1.089176
C7	H30	1.090556
C7	H29	1.091542
C8	C10	1.390411
C8	C9	1.396164
C9	C13	1.381293
C9	H31	1.083010
C10	H32	1.081405
C10	C14	1.390636
C11	C13	1.391136
C11	C14	1.381391
C12	C16	1.399510
C13	H33	1.083182
C14	H34	1.082807
C15	C17	1.390653
C15	C18	1.390446
C16	C19	1.377318
C16	H35	1.081887
C17	H36	1.083109
C17	C22	1.385905
C18	C23	1.388817
C18	H37	1.082475
C19	C21	1.394101
C19	H38	1.082450
C20	C21	1.378715
C20	H39	1.084096
C21	H40	1.080860
C22	H41	1.082524
C22	C24	1.389021
C23	H42	1.082670
C23	C24	1.387334
C24	H43	1.081970

Solvation input


CPCM Dielectric	-0.02186288Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.07783071	Eh
Nuclear Repulsion	1824.64392279	Eh
Electronic Energy	-2878.72175349	Eh
One Electron Energy	-5056.16555127	Eh
Two Electron Energy	2177.44379778	Eh
Potential Energy	-2103.55432148	Eh
Kinetic Energy	1049.47649077	Eh
Virial Ratio	2.00438441
Dispersion correction	-0.017281069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.18828	-4.42217	0.76612
y	-1.06529	0.07452	-0.99077
z	-2.44216	2.57874	0.13658
μ [Debye]			3.20227

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.07783071	Eh
Final Single Point Energy	-1054.09511177
CPCM Dielectric	-0.02186288	Eh
Nuclear Repulsion	1824.64392279	Eh
Dispersion correction	-0.017281069	Eh

Report data

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